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T6853890 structure
T6853890 structure

T6853890

Iupac Name:(1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one
CAS No.:37905-08-1
Molecular Weight:330.424
1. Names and Identifiers
1.1 Name
T6853890
1.2 Synonyms

1-(2-ethyl-6-methylphenyl)-3-[(1r,2s)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]urea MCULE-3619907457 MOLPORT-009-573-059 Z873124138 ZINC58343540

1.3 CAS No.
37905-08-1
1.4 CID
161954
1.5 Molecular Formula
C20H24N2O3 (isomer)
1.6 Inchi
InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1
1.7 InChkey
SOVOCMGDFRGRKF-MCDHERAVSA-N
1.8 Canonical Smiles
CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C
1.9 Isomers Smiles
CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@@H]6[C@]2(O6)OC1=O)(CCCC5(C)C)C
2. Properties
3.1 Melting point
213-215 oC
3.1 Refractive index
1.592
3.1 Precise Quality
330.18300
3.1 PSA
51.36000
3.1 logP
3.34860
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:330.424g/mol
  • Molecular Formula:C20H24N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.2
  • Exact Mass:330.18310931
  • Monoisotopic Mass:330.18310931
  • Complexity:723
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:51.4
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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